(2S,4R)-4-amino-N-methyl-1-[2-(2-methylpropanamido)benzoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 578239
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: N1(C(=O)c2c(NC(=O)C(C)C)cccc2)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccccc1NC(=O)C(C)C)N
• InChI: InChI=1S/C17H24N4O3/c1-10(2)15(22)20-13-7-5-4-6-12(13)17(24)21-9-11(18)8-14(21)16(23)19-3/h4-7,10-11,14H,8-9,18H2,1-3H3,(H,19,23)(H,20,22)/t11-,14+/m1/s1
• InChIKey: HNONWBAXRPFVLL-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-[2-(2-methylpropanamido)benzoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-[2-(2-methylpropanamido)benzoyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-[2-(isobutyrylamino)benzoyl]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.546557
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.279277
• LogD (pH = 7.4): -1.0772092
• Log P: 0.6603618
• 摩尔折射率: 92.0594 cm^3
• 极化性: 34.805096 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.88
• LOG S: -2.18
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 4